4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C23H26N2OS2 — CID 121055342

About 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 121055342) has the molecular formula C23H26N2OS2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
• PubChem CID: 121055342
• Molecular Formula: C23H26N2OS2
• Molecular Weight: 410.61 g/mol
• Exact Mass: 410.15
• IUPAC Name: 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
• SMILES: C=CCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C23H26N2OS2/c1-4-12-25-20-15-17(2)14-18(3)22(20)28-23(25)24-21(26)11-8-13-27-16-19-9-6-5-7-10-19/h4-7,9-10,14-15H,1,8,11-13,16H2,2-3H3/b24-23-
• InChIKey: KQFAJCBFYAEHNB-VHXPQNKSSA-N
• XLogP: 5.65
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?

The IUPAC name of 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 121055342) is 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

What is the SMILES notation for 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?

The canonical SMILES for 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?

The InChIKey is KQFAJCBFYAEHNB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2OS2/c1-4-12-25-20-15-17(2)14-18(3)22(20)28-23(25)24-21(26)11-8-13-27-16-19-9-6-5-7-10-19/h4-7,9-10,14-15H,1,8,11-13,16H2,2-3H3/b24-23-.

What are the key properties of 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?

4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 410.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 121055342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).